CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101727_p0 (1855)

Formula C₂₀H₃₂N₂

MW 300.49

InChIKey DPUORKKNVQNNKU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.58

logP 3.9259

PSA 6.48

MR 99.118

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.36567

PM7_Total_Energy_ev -3261.05156

PM7_Electronic_Energy_ev -27538.72709

PM7_Dipole_Debye 1.45461

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.532

PM7_LUMO_Energy_ev 0.326

PM7_COSMO_Area_square_ang 361.4

PM7_COSMO_Volue_cubic_ang 420.56

PM7_Electron_Affinity_ev -0.326

PM7_Ionization_Energy_ev 8.532

PM7_Energy_Gap_ev 8.858

PM7_Global_Hardness_ev 4.429

PM7_Global_Softness_ev 0.22578460149017837

PM7_Chemical_Potential_ev -4.103

PM7_Electronigativity_ev 4.103

PM7_Back_Donation_Energy_ev -1.10725

PM7_Electrophilicity_ev 1.900497742153985

OPENEYE_Name ~{N},~{N}-dimethyl-3-[(2~{R})-8-phenyl-2-azaspiro[4.5]decan-2-yl]propan-1-amine

SMILES c1ccc(cc1)C2CCC3(CC2)CCN(C3)CCCN(C)C

Canonical_SMILES CN(CCCN1CC[C@@]2(C1)CC[C@H](CC2)c1ccccc1)C

InChI 1/C20H32N2/c1-21(2)14-6-15-22-16-13-20(17-22)11-9-19(10-12-20)18-7-4-3-5-8-18/h3-5,7-8,19H,6,9-17H2,1-2H3

InChI_3D 1S/C20H32N2/c1-21(2)14-6-15-22-16-13-20(17-22)11-9-19(10-12-20)18-7-4-3-5-8-18/h3-5,7-8,19H,6,9-17H2,1-2H3/t19-,20-

AuxInfo 1/0/N:16,17,1,2,3,18,4,5,7,8,9,10,11,20,19,12,13,6,14,15,22,21/E:(1,2)(4,5)(7,8)(9,10)(11,12)/rA:54cCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s8;;s11;;s6s7s8;s9s10s11s13;;;;s18;s18;s12s13s19;s16s17s20;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;/rC:-2.8745,-2.4244,0;-3.0535,-1.4405,0;-1.9349,-2.7668,0;-2.2851,-.7925,0;-1.1665,-2.1187,0;-1.3377,-1.1283,0;.5073,-.869,0;.5073,.8746,0;1.5163,-.869,0;1.5163,.8746,0;2.6088,.8144,0;3.57,.5074,0;2.617,-.8182,0;;2.0197,-.0049,0;6.7232,-3.8316,0;7.7343,-2.4253,0;5.1989,-1.6691,0;4.3869,-1.0853,0;6.0108,-2.2528,0;3.575,-.5016,0;6.8228,-2.8366,0;-3.2567,-2.7468,0;-3.524,-1.2714,0;-1.8476,-3.2591,0;-2.3746,-.3005,0;-.6967,-2.2899,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;2.1746,1.0622,0;2.8099,1.2722,0;3.6715,.997,0;4.0675,.4576,0;2.8227,-1.2739,0;2.1853,-1.0704,0;-.3831,.3213,0;7.2207,-3.8814,0;6.2257,-3.7818,0;6.6734,-4.3291,0;7.9399,-2.881,0;7.5286,-1.9695,0;8.19,-2.2196,0;5.4907,-1.2631,0;4.907,-2.0751,0;4.0951,-1.4913,0;4.6788,-.6794,0;5.7189,-2.6588,0;6.3027,-1.8469,0;

Duplicates CHEMBL101727_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101727_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101727_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101727_p0.sdf

Formula	C₂₀H₃₂N₂
MW	300.49
InChIKey	DPUORKKNVQNNKU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.58
logP	3.9259
PSA	6.48
MR	99.118
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.36567
PM7_Total_Energy_ev	-3261.05156
PM7_Electronic_Energy_ev	-27538.72709
PM7_Dipole_Debye	1.45461
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.532
PM7_LUMO_Energy_ev	0.326
PM7_COSMO_Area_square_ang	361.4
PM7_COSMO_Volue_cubic_ang	420.56
PM7_Electron_Affinity_ev	-0.326
PM7_Ionization_Energy_ev	8.532
PM7_Energy_Gap_ev	8.858
PM7_Global_Hardness_ev	4.429
PM7_Global_Softness_ev	0.22578460149017837
PM7_Chemical_Potential_ev	-4.103
PM7_Electronigativity_ev	4.103
PM7_Back_Donation_Energy_ev	-1.10725
PM7_Electrophilicity_ev	1.900497742153985
OPENEYE_Name	~{N},~{N}-dimethyl-3-[(2~{R})-8-phenyl-2-azaspiro[4.5]decan-2-yl]propan-1-amine
SMILES	c1ccc(cc1)C2CCC3(CC2)CCN(C3)CCCN(C)C
Canonical_SMILES	CN(CCCN1CC[C@@]2(C1)CC[C@H](CC2)c1ccccc1)C
InChI	1/C20H32N2/c1-21(2)14-6-15-22-16-13-20(17-22)11-9-19(10-12-20)18-7-4-3-5-8-18/h3-5,7-8,19H,6,9-17H2,1-2H3
InChI_3D	1S/C20H32N2/c1-21(2)14-6-15-22-16-13-20(17-22)11-9-19(10-12-20)18-7-4-3-5-8-18/h3-5,7-8,19H,6,9-17H2,1-2H3/t19-,20-
AuxInfo	1/0/N:16,17,1,2,3,18,4,5,7,8,9,10,11,20,19,12,13,6,14,15,22,21/E:(1,2)(4,5)(7,8)(9,10)(11,12)/rA:54cCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s8;;s11;;s6s7s8;s9s10s11s13;;;;s18;s18;s12s13s19;s16s17s20;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;/rC:-2.8745,-2.4244,0;-3.0535,-1.4405,0;-1.9349,-2.7668,0;-2.2851,-.7925,0;-1.1665,-2.1187,0;-1.3377,-1.1283,0;.5073,-.869,0;.5073,.8746,0;1.5163,-.869,0;1.5163,.8746,0;2.6088,.8144,0;3.57,.5074,0;2.617,-.8182,0;;2.0197,-.0049,0;6.7232,-3.8316,0;7.7343,-2.4253,0;5.1989,-1.6691,0;4.3869,-1.0853,0;6.0108,-2.2528,0;3.575,-.5016,0;6.8228,-2.8366,0;-3.2567,-2.7468,0;-3.524,-1.2714,0;-1.8476,-3.2591,0;-2.3746,-.3005,0;-.6967,-2.2899,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;2.1746,1.0622,0;2.8099,1.2722,0;3.6715,.997,0;4.0675,.4576,0;2.8227,-1.2739,0;2.1853,-1.0704,0;-.3831,.3213,0;7.2207,-3.8814,0;6.2257,-3.7818,0;6.6734,-4.3291,0;7.9399,-2.881,0;7.5286,-1.9695,0;8.19,-2.2196,0;5.4907,-1.2631,0;4.907,-2.0751,0;4.0951,-1.4913,0;4.6788,-.6794,0;5.7189,-2.6588,0;6.3027,-1.8469,0;
Duplicates	CHEMBL101727_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101727_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101727_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101727_p0.sdf